Clioquinol C9H5ClINO structure – Flashcards
Flashcard maker : Ben Russell
Contents
| Molecular Formula | C9H5ClINO |
| Average mass | 305.500 Da |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 350.4±37.0 °C at 760 mmHg |
| Flash Point | 165.7±26.5 °C |
| Molar Refractivity | 61.9±0.3 cm3 |
| Polarizability | 24.5±0.5 10-24cm3 |
| Surface Tension | 70.1±3.0 dyne/cm |
| Molar Volume | 149.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.0±0.1 g/cm3 |
| Boiling Point: | 350.4±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.9±3.0 kJ/mol |
| Flash Point: | 165.7±26.5 °C |
| Index of Refraction: | 1.768 |
| Molar Refractivity: | 61.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.86 |
| ACD/LogD (pH 5.5): | 2.66 |
| ACD/BCF (pH 5.5): | 34.02 |
| ACD/KOC (pH 5.5): | 215.54 |
| ACD/LogD (pH 7.4): | 2.03 |
| ACD/BCF (pH 7.4): | 8.04 |
| ACD/KOC (pH 7.4): | 50.96 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 24.5±0.5 10-24cm3 |
| Surface Tension: | 70.1±3.0 dyne/cm |
| Molar Volume: | 149.2±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.31 (Adapted Stein & Brown method) Melting Pt (deg C): 134.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-007 (Modified Grain method) MP (exp database): 178.5 deg C Subcooled liquid VP: 1.42E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 46.78 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-011 atm-m3/mole Group Method: 5.11E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.085E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -9.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2231 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3289 (weeks-months) Biowin4 (Primary Survey Model) : 3.1542 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4775 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1328 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00189 Pa (1.42E-005 mm Hg) Log Koa (Koawin est ): 12.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00158 Octanol/air (Koa) model: 1.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0541 Mackay model : 0.113 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.5559 E-12 cm3/molecule-sec Half-Life = 1.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8304 Log Koc: 3.919 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.575 (BCF = 37.59) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.003E+007 hours (8.344E+005 days) Half-Life from Model Lake : 2.185E+008 hours (9.103E+006 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000458 30 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.787 8.1e+003 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
